ACCESSION: MSBNK-Eawag-EQ01128305
RECORD_TITLE: Morphothion; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11283

CH$NAME: Morphothion
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-1-morpholin-4-ylethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₆NO₄PS₂
CH$EXACT_MASS: 285.0258
CH$SMILES: COP(=S)(OC)SCC(=O)N1CCOCC1
CH$IUPAC: InChI=1S/C8H16NO4PS2/c1-11-14(15,12-2)16-7-8(10)9-3-5-13-6-4-9/h3-7H2,1-2H3
CH$LINK: CAS 144-41-2
CH$LINK: PUBCHEM CID:8952
CH$LINK: INCHIKEY NTHGWXIWFHGPLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8608

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.868 min

MS$FOCUSED_ION: BASE_PEAK 286.033
MS$FOCUSED_ION: PRECURSOR_M/Z 286.0331
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00di-2900000000-d7ec74341e1c5ce4e173
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.71
  58.9949 C2H3S+ 1 58.995 -1.05
  62.0185 C2H6S+ 1 62.0185 0
  70.065 C4H8N+ 1 70.0651 -1.34
  72.0444 C3H6NO+ 1 72.0444 0.51
  78.9943 CH4O2P+ 1 78.9943 -0.04
  82.0654 C5H8N+ 1 82.0651 3.34
  86.0599 C4H8NO+ 1 86.06 -1.16
  88.0758 C4H10NO+ 1 88.0757 0.94
  93.01 C2H6O2P+ 1 93.01 0.14
  100.0754 C5H10NO+ 1 100.0757 -3.21
  124.9821 C2H6O2PS+ 1 124.9821 -0.09
  132.0477 C5H10NOS+ 1 132.0478 -0.57
  142.0321 C6H8NOS+ 1 142.0321 -0.25
  142.9927 C2H8O3PS+ 1 142.9926 0.45
  144.0474 C6H10NOS+ 1 144.0478 -2.75
  156.9541 C2H6O2PS2+ 1 156.9541 -0.07
  157.0083 C3H10O3PS+ 1 157.0083 -0.01
  160.0432 C6H10NO2S+ 1 160.0427 3
  170.9698 C3H8O2PS2+ 1 170.9698 0.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.065 483269.8 5
  58.9949 1515680.2 16
  62.0185 2445512.5 26
  70.065 855945.9 9
  72.0444 897238.8 9
  78.9943 17644752 190
  82.0654 1881125.1 20
  86.0599 3209486.5 34
  88.0758 4867215.5 52
  93.01 7544011 81
  100.0754 1598119.8 17
  124.9821 92339648 999
  132.0477 3847404.2 41
  142.0321 1721101.2 18
  142.9927 20379488 220
  144.0474 1787777.1 19
  156.9541 7156592.5 77
  157.0083 2637538.8 28
  160.0432 732774.8 7
  170.9698 2095024 22
//